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- Double-bond stereo
(5E)-5-(2-Furylmethylene)-2-thioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
c1cc(cc(c1)N2C(=O)/C(=C\c3ccco3)/SC2=S)C(F)(F)F
InChI=1S/C15H8F3NO2S2/c16-15(17,18)9-3-1-4-10(7-9)19-13(20)12(23-14(19)22)8-11-5-2-6-21-11/h1-8H/b12-8+
HPKXVULFTFDFGH-XYOKQWHBSA-N
CSID:1688798, http://www.chemspider.com/Chemical-Structure.1688798.html (accessed 09:34, Apr 30, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.09 (Adapted Stein & Brown method) Melting Pt (deg C): 206.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.44E-010 (Modified Grain method) Subcooled liquid VP: 6.16E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.809 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.985 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.21E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.949E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -5.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.724 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2681 Biowin2 (Non-Linear Model) : 0.0066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8467 (months ) Biowin4 (Primary Survey Model) : 3.2661 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1026 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4733 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.21E-006 Pa (6.16E-008 mm Hg) Log Koa (Koawin est ): 8.724 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.365 Octanol/air (Koa) model: 0.00013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 0.0103 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.0703 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.781 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5117 Log Koc: 3.709 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.838 (BCF = 68.85) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 9.21E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.199E+004 hours (499.4 days) Half-Life from Model Lake : 1.309E+005 hours (5454 days) Removal In Wastewater Treatment: Total removal: 9.23 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0694 2.8 1000 Water 14.2 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 0.738 1.3e+004 0 Persistence Time: 1.68e+003 hr
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